MassBank Record: KO000636



 Doxorubicin; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000636
RECORD_TITLE: Doxorubicin; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D064

CH$NAME: Doxorubicin CH$NAME: Adriamycin CH$COMPOUND_CLASS: N/A CH$FORMULA: C27H29NO11 CH$EXACT_MASS: 543.17406 CH$SMILES: c(c43)(C[C@](C(=O)CO)(C[C@@H]4OC(C5)O[C@@H](C)[C@@H](O)[C@@H](N)5)O)c(O)c(c1c(O)3)c(c(c2)c(c(OC)cc2)c1=O)=O CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 23214-92-8 CH$LINK: KEGG C01661 CH$LINK: NIKKAJI J3.792C CH$LINK: PUBCHEM SID:4809
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 542 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0009000000-6bf48e47ca37aee22bd8 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 125.200 39604.0 15 143.300 34653.5 13 150.900 29703.0 11 240.200 29703.0 11 241.300 14851.5 6 254.500 9901.0 4 257.200 24752.5 9 283.400 34653.5 13 288.700 14851.5 6 290.600 9901.0 4 294.200 19802.0 8 295.100 128713.0 49 301.000 9901.0 4 305.400 29703.0 11 306.400 49505.0 19 307.400 153465.5 59 309.100 301980.5 115 319.400 128713.0 49 320.400 44554.5 17 321.300 366337.0 140 323.300 89109.0 34 324.200 19802.0 8 333.100 123762.5 47 333.900 84158.5 32 335.200 123762.5 47 335.400 198020.0 76 336.500 242574.5 93 337.600 346535.0 132 346.900 103960.5 40 348.800 316832.0 121 349.400 876238.5 334 351.300 103960.5 40 351.700 89109.0 34 359.300 49505.0 19 362.500 89109.0 34 365.600 1866338.5 712 366.300 193069.5 74 367.300 128713.0 49 377.300 1321783.5 504 380.500 59406.0 23 395.500 2618814.5 999 412.300 74257.5 28 542.700 69307.0 26 //